N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide

C20H19F2N5O3S — CID 89094955

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C20H19F2N5O3S/c1-19(2)18(24)27-20(3,10-31(19,29)30)13-6-12(7-14(21)16(13)22)26-17(28)15-5-4-11(8-23)9-25-15/h4-7,9H,10H2,1-3H3,(H2,24,27)(H,26,28)/t20-/m0/s1
InChIKeyOQHATYXLJNAXPH-FQEVSTJZSA-N
MW447.47 g/mol
LogP2.26
Rot. Bonds3

About N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 89094955) has the molecular formula C20H19F2N5O3S and a molecular weight of 447.47 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID89094955
Molecular FormulaC20H19F2N5O3S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C20H19F2N5O3S/c1-19(2)18(24)27-20(3,10-31(19,29)30)13-6-12(7-14(21)16(13)22)26-17(28)15-5-4-11(8-23)9-25-15/h4-7,9H,10H2,1-3H3,(H2,24,27)(H,26,28)/t20-/m0/s1
InChIKeyOQHATYXLJNAXPH-FQEVSTJZSA-N
XLogP2.26
TPSA138.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide (CID 89094955) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)cc(F)c2F)CS1(=O)=O.
What is the InChIKey of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is OQHATYXLJNAXPH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19F2N5O3S/c1-19(2)18(24)27-20(3,10-31(19,29)30)13-6-12(7-14(21)16(13)22)26-17(28)15-5-4-11(8-23)9-25-15/h4-7,9H,10H2,1-3H3,(H2,24,27)(H,26,28)/t20-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 89094955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).